4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide

C23H20FN3O3S — CID 52949687

IUPAC4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide
SMILESO=C(CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3S/c24-17-12-14-18(15-13-17)25-22(28)11-6-16-27(19-7-2-1-3-8-19)23-20-9-4-5-10-21(20)31(29,30)26-23/h1-5,7-10,12-15H,6,11,16H2,(H,25,28)
InChIKeyWMRVXDMDVMZLLT-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.20
Rot. Bonds6

About 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide

4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide (PubChem CID 52949687) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide
PubChem CID52949687
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide
SMILESO=C(CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3S/c24-17-12-14-18(15-13-17)25-22(28)11-6-16-27(19-7-2-1-3-8-19)23-20-9-4-5-10-21(20)31(29,30)26-23/h1-5,7-10,12-15H,6,11,16H2,(H,25,28)
InChIKeyWMRVXDMDVMZLLT-UHFFFAOYSA-N
XLogP4.20
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{4-[benzyl(2-fluorophenyl)sulfamoyl]phenyl}acetamide
CID 992712
N-(4-fluorophenyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butanamide
CID 2136138
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-methylphenyl)-4-piperidinecarboxamide
CID 2570923
(Z)-3-(3-carbamimidoylphenyl)-4-(dimethylamino)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 44285126
(E)-3-[3-(azetidine-1-carboximidoyl)phenyl]-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 44332698
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-fluoroanilino)propyl]-4-fluorobenzamide
CID 50908597
1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
CID 50908735
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide
CID 50908736
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide
CID 50908897
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide
CID 50908898
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide
CID 50908899
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
CID 50908900

Frequently Asked Questions

What is the IUPAC name of 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide?
The IUPAC name of 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide (CID 52949687) is 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide is O=C(CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide?
The InChIKey is WMRVXDMDVMZLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c24-17-12-14-18(15-13-17)25-22(28)11-6-16-27(19-7-2-1-3-8-19)23-20-9-4-5-10-21(20)31(29,30)26-23/h1-5,7-10,12-15H,6,11,16H2,(H,25,28).
What are the key properties of 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide?
4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide has a molecular weight of 437.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 52949687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).